4-methyl-6-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 852954
• 分子式: C18H26N8O
• 平均质量: 370.45204
• 单一同位素质量: 370.22295749
• SMILES: c1(nnn(c1)C1CCN(c2nc(nc(c2)C)N)CC1)C(=O)N1CCCCC1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N8O/c1-13-11-16(21-18(19)20-13)24-9-5-14(6-10-24)26-12-15(22-23-26)17(27)25-7-3-2-4-8-25/h11-12,14H,2-10H2,1H3,(H2,19,20,21)
• InChIKey: RFPMAMZZEKUNKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-{4-[4-(piperidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022596
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.71793854
• LogD (pH = 7.4): 0.41708586
• Log P: 1.1245427
• 摩尔折射率: 116.1255 cm^3
• 极化性: 37.881653 Å^3
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.95
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 3